mp-559519-2/Na4TiAs2O9/harm

Equation of state

../../_images/fig_bm4083.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7937.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11152.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7937.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27699.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times13992.png

(a) Computation time